(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C28H25F3O4 — CID 16740066

IUPAC(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(C(F)(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C28H25F3O4/c1-2-3-4-24(20-9-15-25(28(29,30)31)21(17-20)10-16-26(34)35)27(18-5-11-22(32)12-6-18)19-7-13-23(33)14-8-19/h5-17,32-33H,2-4H2,1H3,(H,34,35)/b16-10+
InChIKeyGNJLHVWHHKUJTO-MHWRWJLKSA-N
MW482.50 g/mol
LogP7.36
Rot. Bonds8

About (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 16740066) has the molecular formula C28H25F3O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID16740066
Molecular FormulaC28H25F3O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(C(F)(F)F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C28H25F3O4/c1-2-3-4-24(20-9-15-25(28(29,30)31)21(17-20)10-16-26(34)35)27(18-5-11-22(32)12-6-18)19-7-13-23(33)14-8-19/h5-17,32-33H,2-4H2,1H3,(H,34,35)/b16-10+
InChIKeyGNJLHVWHHKUJTO-MHWRWJLKSA-N
XLogP7.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 16740066) is (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(C(F)(F)F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is GNJLHVWHHKUJTO-MHWRWJLKSA-N. The full InChI is InChI=1S/C28H25F3O4/c1-2-3-4-24(20-9-15-25(28(29,30)31)21(17-20)10-16-26(34)35)27(18-5-11-22(32)12-6-18)19-7-13-23(33)14-8-19/h5-17,32-33H,2-4H2,1H3,(H,34,35)/b16-10+.
What are the key properties of (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 482.50 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 16740066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).